2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

• ChemBase编号: 550585
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c12n(nc(c1)CNC(=O)Cc1c(=O)[nH][nH]c(=O)c1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cc1cc(=O)[nH][nH]c1=O)C
• InChI: InChI=1S/C18H26N6O3/c1-12(2)10-23-4-3-5-24-15(11-23)8-14(22-24)9-19-16(25)6-13-7-17(26)20-21-18(13)27/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,25)(H,20,26)(H,21,27)
• InChIKey: FNOIGQJYLNVHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• 别名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.770429
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9133518
• LogD (pH = 7.4): -2.1615868
• Log P: -1.2270213
• 摩尔折射率: 112.0484 cm^3
• 极化性: 38.188095 Å^3
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.4
• LOG S: -2.9
• 极化表面积: 115.88 Å^2
• 可自由旋转的化学键: 6